CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197818_p7 (2540717)

Formula C₂₁H₂₆FN₇O

MW 411.48

InChIKey SCTITZCAFMEXJI-VNIIQXGUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.4058

PSA 85.28

MR 125.485

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 384.18253

PM7_Total_Energy_ev -4977.5725

PM7_Electronic_Energy_ev -41124.63892

PM7_Dipole_Debye 45.27284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.345

PM7_LUMO_Energy_ev -7.152

PM7_COSMO_Area_square_ang 422.76

PM7_COSMO_Volue_cubic_ang 472.84

PM7_Electron_Affinity_ev 7.152

PM7_Ionization_Energy_ev 12.345

PM7_Energy_Gap_ev 5.193

PM7_Global_Hardness_ev 2.5965

PM7_Global_Softness_ev 0.38513383400731754

PM7_Chemical_Potential_ev -9.7485

PM7_Electronigativity_ev 9.7485

PM7_Back_Donation_Energy_ev -0.649125

PM7_Electrophilicity_ev 18.300260398613517

OPENEYE_Name ~{N}-[4-fluoro-3-(3-piperazin-4-ium-1-ylimidazo[1,2-a]pyrimidin-1-ium-7-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CC[NH2+]CC5)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)[nH]cc2N1CC[NH2+]CC1)F

InChI 1/C21H24FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23H,1-2,6-9,11-12H2,(H,25,30)/p+2/fC21H26FN7O/h23-25H/q+2

InChI_3D 1S/C21H25FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23-24H,1-2,6-9,11-12H2,(H,25,30)/p+1

AuxInfo 1/1/N:14,15,1,2,10,18,19,16,17,11,20,21,3,4,6,5,7,12,8,9,13,30,25,22,28,23,26,27,24,29/E:(1,2)(6,7)(8,9)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s4d9;s9d12;s8s9s11;s18s19;s8s20s21;s13s16s17;s6s13;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s28;s22;s25;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.6423,2.9593,0;4.2922,2.4231,0;2.3317,2.0034,0;3.9816,1.4672,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.6241,3.1738,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.1471,3.0279,0;2.623,3.4589,0;4.6016,2.8159,0;4.7332,2.1875,0;2.0246,1.6088,0;1.89,2.2377,0;4.4766,1.3972,0;3.9981,.9675,0;3.4359,3.6371,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;4.0486,3.438,0;

Duplicates CHEMBL5197818_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p7.sdf

Formula	C₂₁H₂₆FN₇O
MW	411.48
InChIKey	SCTITZCAFMEXJI-VNIIQXGUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.4058
PSA	85.28
MR	125.485
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	384.18253
PM7_Total_Energy_ev	-4977.5725
PM7_Electronic_Energy_ev	-41124.63892
PM7_Dipole_Debye	45.27284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.345
PM7_LUMO_Energy_ev	-7.152
PM7_COSMO_Area_square_ang	422.76
PM7_COSMO_Volue_cubic_ang	472.84
PM7_Electron_Affinity_ev	7.152
PM7_Ionization_Energy_ev	12.345
PM7_Energy_Gap_ev	5.193
PM7_Global_Hardness_ev	2.5965
PM7_Global_Softness_ev	0.38513383400731754
PM7_Chemical_Potential_ev	-9.7485
PM7_Electronigativity_ev	9.7485
PM7_Back_Donation_Energy_ev	-0.649125
PM7_Electrophilicity_ev	18.300260398613517
OPENEYE_Name	~{N}-[4-fluoro-3-(3-piperazin-4-ium-1-ylimidazo[1,2-a]pyrimidin-1-ium-7-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CC[NH2+]CC5)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)[nH]cc2N1CC[NH2+]CC1)F
InChI	1/C21H24FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23H,1-2,6-9,11-12H2,(H,25,30)/p+2/fC21H26FN7O/h23-25H/q+2
InChI_3D	1S/C21H25FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23-24H,1-2,6-9,11-12H2,(H,25,30)/p+1
AuxInfo	1/1/N:14,15,1,2,10,18,19,16,17,11,20,21,3,4,6,5,7,12,8,9,13,30,25,22,28,23,26,27,24,29/E:(1,2)(6,7)(8,9)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s4d9;s9d12;s8s9s11;s18s19;s8s20s21;s13s16s17;s6s13;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s28;s22;s25;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.6423,2.9593,0;4.2922,2.4231,0;2.3317,2.0034,0;3.9816,1.4672,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.6241,3.1738,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.1471,3.0279,0;2.623,3.4589,0;4.6016,2.8159,0;4.7332,2.1875,0;2.0246,1.6088,0;1.89,2.2377,0;4.4766,1.3972,0;3.9981,.9675,0;3.4359,3.6371,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;4.0486,3.438,0;
Duplicates	CHEMBL5197818_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p7.sdf